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PUBCHEM-ZINC01442663

 MMsINC code: MMs02806053
Type: Neutral
Formula: C14H14N2O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(OCc1ccccc1)=O
InChI:   InChI=1/C14H14N2O4/c1-10-7-16(14(19)15-13(10)18)8-12(17)20-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -2.50008  SlogP: 1.4518  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.034264  Sterimol/B1: 2.3262  Sterimol/B2: 2.88393  Sterimol/B3: 3.48133
  Sterimol/B4: 6.2528  Sterimol/L: 16.5007 
 
 Surface and Volume Properties
  Accessible surface: 514.843  Positive charged surface: 300.91  Negative charged surface: 213.933  Volume: 251.875
  Hydrophobic surface: 355.545  Hydrophilic surface: 159.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.